methyl 3-[(4-azidophenyl)disulfanyl]propanoate

C10H11N3O2S2 — CID 71328347

IUPACmethyl 3-[(4-azidophenyl)disulfanyl]propanoate
SMILESCOC(=O)CCSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O2S2/c1-15-10(14)6-7-16-17-9-4-2-8(3-5-9)12-13-11/h2-5H,6-7H2,1H3
InChIKeyMENDJTIXEMMPRD-UHFFFAOYSA-N
MW269.35 g/mol
LogP3.93
Rot. Bonds6

About methyl 3-[(4-azidophenyl)disulfanyl]propanoate

methyl 3-[(4-azidophenyl)disulfanyl]propanoate (PubChem CID 71328347) has the molecular formula C10H11N3O2S2 and a molecular weight of 269.35 g/mol. Its IUPAC name is methyl 3-[(4-azidophenyl)disulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-azidophenyl)disulfanyl]propanoate
PubChem CID71328347
Molecular FormulaC10H11N3O2S2
Molecular Weight269.35 g/mol
Exact Mass269.03
IUPAC Namemethyl 3-[(4-azidophenyl)disulfanyl]propanoate
SMILESCOC(=O)CCSSc1ccc(N=[N+]=[N-])cc1
InChIInChI=1S/C10H11N3O2S2/c1-15-10(14)6-7-16-17-9-4-2-8(3-5-9)12-13-11/h2-5H,6-7H2,1H3
InChIKeyMENDJTIXEMMPRD-UHFFFAOYSA-N
XLogP3.93
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.35
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

Analyze methyl 3-[(4-azidophenyl)disulfanyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-azidophenyl)disulfanyl]propanoate?
The IUPAC name of methyl 3-[(4-azidophenyl)disulfanyl]propanoate (CID 71328347) is methyl 3-[(4-azidophenyl)disulfanyl]propanoate.
What is the SMILES notation for methyl 3-[(4-azidophenyl)disulfanyl]propanoate?
The canonical SMILES for methyl 3-[(4-azidophenyl)disulfanyl]propanoate is COC(=O)CCSSc1ccc(N=[N+]=[N-])cc1.
What is the InChIKey of methyl 3-[(4-azidophenyl)disulfanyl]propanoate?
The InChIKey is MENDJTIXEMMPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O2S2/c1-15-10(14)6-7-16-17-9-4-2-8(3-5-9)12-13-11/h2-5H,6-7H2,1H3.
What are the key properties of methyl 3-[(4-azidophenyl)disulfanyl]propanoate?
methyl 3-[(4-azidophenyl)disulfanyl]propanoate has a molecular weight of 269.35 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-azidophenyl)disulfanyl]propanoate is sourced from PubChem (CID 71328347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).